Toluene

Formula: C₇H₈
Molecular weight: 92.1384
IUPAC Standard InChI: InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
IUPAC Standard InChIKey: YXFVVABEGXRONW-UHFFFAOYSA-N
CAS Registry Number: 108-88-3
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Isotopologues:
- Toluene-D3
- Toluene-D8
Other names: Benzene, methyl; Methacide; Methylbenzene; Methylbenzol; Phenylmethane; Antisal 1a; Toluol; Methane, phenyl-; NCI-C07272; Tolueen; Toluen; Toluolo; Rcra waste number U220; Tolu-sol; UN 1294; Dracyl; Monomethyl benzene; CP 25; NSC 406333; methylbenzene (toluene)
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Normal alkane RI, non-polar column, temperature ramp

Go To: Top, References, Notes

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	Polydimethyl siloxane: CP-Sil 5 CB	Optima-5 MS	HP-5 MS	Petrocol DH	DB-5
Column length (m)	60.	30.	30.	100.	30.
Carrier gas	Helium	Helium	Helium	Helium	Helium
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.32
Phase thickness (μm)	1.0	0.25	0.25	0.50	0.25
T_start (C)	45.	35.	35.	20.	40.
T_end (C)	210.	250.	300.	220.	250.
Heat rate (K/min)	3.6	10.	3.	15.	8.
Initial hold (min)	1.45	3.	5.	15.	2.
Final hold (min)	2.72	5.	15.	30.	5.
I	756.	759.	757.	751.	762.
Reference	Bramston-Cook, 2013	Goeminne, Vandendriessche, et al., 2012	Kotowska, Zalikowski, et al., 2012	Supelco, 2012	Czerny, Brueckner, et al., 2011
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	VF-5 MS	VF-5 MS	Ultra-ALLOY-5	Ultra-ALLOY-5	ZB-5
Column length (m)	60.	60.	30.	30.	30.
Carrier gas	Helium	Helium			Helium
Substrate
Column diameter (mm)	0.32	0.32	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	30.	30.	40.	40.	40.
T_end (C)	260.	260.	320.	320.	280.
Heat rate (K/min)	2.	2.	20.	20.	6.
Initial hold (min)			2.	2.	1.
Final hold (min)	28.	28.	13.	13.	9.
I	763.	769.	765.	766.	766.
Reference	Leffingwell and Alford, 2011	Leffingwell and Alford, 2011	Tsuge, Ohtan, et al., 2011	Tsuge, Ohtan, et al., 2011	Harrison and Priest, 2009
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5 MS	SPB-5	SPB-1	HP-5	VF-5MS
Column length (m)	30.	60.	30.	10.	30.
Carrier gas	Helium		Helium	Helium
Substrate
Column diameter (mm)	0.25	0.32	0.25	0.10	0.25
Phase thickness (μm)	0.25	1.00	1.0	0.40	0.25
T_start (C)	35.	40.	60.	40.	40.
T_end (C)	195.	230.	250.	280.	250.
Heat rate (K/min)	2.	3.	5.	20.	7.
Initial hold (min)	5.	5.	5.	1.
Final hold (min)	30.	10.		1.
I	759.	771.	757.	773.	758.
Reference	Kim and Chung, 2009	Sivadier, Ratel, et al., 2009	Frerot, Velluz, et al., 2008	Mildner-Szkudlarz and Jelen, 2008	Ghiasvand, Setkova, et al., 2007
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SPB-5	SPB-5	HP-1	HP-1	HP-1
Column length (m)	60.	60.	50.	50.	50.
Carrier gas			N2	He	He
Substrate
Column diameter (mm)	0.32	0.32	0.2	0.2	0.2
Phase thickness (μm)	1.	1.	0.33	0.33	0.33
T_start (C)	40.	40.	60.	60.	60.
T_end (C)	230.	230.	250.	250.	250.
Heat rate (K/min)	3.	3.	2.	2.	2.
Initial hold (min)	5.	5.		4.	4.
Final hold (min)	5.	5.	20.	30.	30.
I	770.	770.	753.	746.	746.
Reference	Vasta, Ratel, et al., 2007	Vasta, Ratel, et al., 2007	Berlioz, Cordella, et al., 2006	Castel, Fernandez, et al., 2006	Castel, Fernandez, et al., 2006
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-1	HP-1	HP-1	DB-5 MS	Petrocol DH
Column length (m)	50.	50.	50.	30.	150.
Carrier gas	He	He	He
Substrate
Column diameter (mm)	0.2	0.2	0.2	0.25	0.25
Phase thickness (μm)	0.33	0.5	0.33	0.25	1.0
T_start (C)	60.	60.	60.	40.	40.
T_end (C)	250.	250.	250.	200.	300.
Heat rate (K/min)	2.	2.	2.	8.	1.
Initial hold (min)	4.		4.	3.
Final hold (min)	30.	120.	30.	20.
I	750.	750.	750.	756.	756.
Reference	Castel, Fernandez, et al., 2006	Castel, Fernandez, et al., 2006, 2	Castel, Fernandez, et al., 2006, 2	Schirack, Drake, et al., 2006	Sojak, Kubinec, et al., 2006
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5	MDN-5	SPB-5	HP-1	SE-54
Column length (m)	60.	60.	30.	50.	30.
Carrier gas	He	He	He	N2	He
Substrate
Column diameter (mm)	0.32	0.25	0.25	0.2	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.33	0.25
T_start (C)	30.	40.	60.	60.	60.
T_end (C)	260.	270.	250.	250.	260.
Heat rate (K/min)	2.	4.	4.	2.	2.
Initial hold (min)	2.	4.	2.		5.
Final hold (min)	28.	5.	20.	20.
I	766.1	766.	773.	753.	776.
Reference	Leffingwell and Alford, 2005	van Loon, Linssen, et al., 2005	Pino, Marbot, et al., 2005	Cavalli, Fernandez, et al., 2004	Kilic, Hafizoglu, et al., 2004
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-1	DB-1	5 % Phenyl methyl siloxane	DB-1	DB-5
Column length (m)	60.	60.	0.	60.	60.
Carrier gas	He	He	He		He
Substrate
Column diameter (mm)	0.32	0.32	0.25	0.53	0.25
Phase thickness (μm)	0.25	0.25	1.	0.5	0.25
T_start (C)	35.	35.	40.	-20.	35.
T_end (C)	230.	230.	250.	280.	280.
Heat rate (K/min)	2.	2.	7.	10.	5.
Initial hold (min)	4.	4.	10.		2.
Final hold (min)	25.	25.	5.	5.	4.
I	745.	748.	772.	771.	764.
Reference	Park, Lee, et al., 2004	Park, Lee, et al., 2004	Ramírez, Estévez, et al., 2004	Butrym and Hartman, 2003	Dhanda, Pegg, et al., 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	MDN-5	DB-5	SPB-5	SPB-1	SPB-1
Column length (m)	30.	30.	60.	30.	30.
Carrier gas	He	H2	Helium	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.32	0.25	0.25
Phase thickness (μm)	0.25	0.25	1.0	0.25	0.25
T_start (C)	40.	60.	30.	40.	40.
T_end (C)	280.	280.	230.	200.	200.
Heat rate (K/min)	20.	4.	3.	3.	3.
Initial hold (min)	1.	10.		10.	10.
Final hold (min)	1.	40.
I	773.	773.	768.	741.	742.
Reference	Mildner-Szkudlarz, Jelen, et al., 2003	Pino, Marbot, et al., 2003	Sebastian, Viallon-Fernandez, et al., 2003	Vichi, Castellote, et al., 2003	Vichi, Pizzale, et al., 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	5 % Phenyl methyl siloxane	HP-5	SPB-5	SPB-5	HP-5
Column length (m)	15.	30.	30.	60.	60.
Carrier gas			Helium	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.32	0.32
Phase thickness (μm)	0.25		0.25	1.	1.
T_start (C)	40.	50.	60.	40.	40.
T_end (C)	250.	200.	250.	200.	240.
Heat rate (K/min)	5.	3.	4.	3.	3.
Initial hold (min)			2.
Final hold (min)	2.		20.
I	766.	761.	776.	769.	770.
Reference	Hussam, Alauddin, et al., 2002	Isidorov and Jdanova, 2002	Pino, Marbot, et al., 2002	Poligné, Collignan, et al., 2001	García, Martín, et al., 2000
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	BP-1	DB-5MS	Methyl Silicone	HP-5	DB-5
Column length (m)	50.	30.	60.	25.	30.
Carrier gas	He	He
Substrate
Column diameter (mm)	0.22	0.25	0.25	0.20	0.32
Phase thickness (μm)	0.75	0.25	0.25	0.33	1.
T_start (C)	50.	40.	40.	50.	40.
T_end (C)	200.	250.	220.	180.	200.
Heat rate (K/min)	5.	3.	5.	5.	3.
Initial hold (min)		1.	10.	3.	5.
Final hold (min)
I	761.	753.2	751.13	770.	769.
Reference	Health Safety Executive, 2000	Shoenmakers, Oomen, et al., 2000	Baraldi, Rapparini, et al., 1999	Jung, Wichmann, et al., 1999	Meynier, Novelli, et al., 1999
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	OV-1	OV-101	SE-54	SE-54	SE-54
Column length (m)		50.	25.	36.	50.
Carrier gas		Helium
Substrate
Column diameter (mm)		0.20	0.31	0.25	0.32
Phase thickness (μm)		0.50		0.25
T_start (C)	50.	30.	35.	35.	60.
T_end (C)	160.	100.	250.	240.	200.
Heat rate (K/min)	2.	1.	4.	5.	4.
Initial hold (min)		6.	3.		2.
Final hold (min)
I	753.	754.	756.	779.	752.
Reference	Orav, Kailas, et al., 1999	Orav, Kailas, et al., 1999, 2	Ding, Deng, et al., 1998	Huang, Liang, et al., 1996	Guan, Li, et al., 1995
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5	SP-2100	Ultra-2	DB-5	DB-5
Column length (m)	30.	30.	50.	30.	30.
Carrier gas	He	He	He	H2	H2
Substrate
Column diameter (mm)	0.25	0.25	0.32	0.32	0.32
Phase thickness (μm)	0.25		0.52	1.	1.
T_start (C)	35.	40.	40.	40.	40.
T_end (C)	300.	280.	250.	220.	220.
Heat rate (K/min)	10.	5.	4.	3.	3.
Initial hold (min)	2.	3.	3.
Final hold (min)	10.		30.
I	771.2	744.	750.	765.	765.
Reference	Wang and Fingas, 1995	Fischer and Kusch, 1993	King, Hamilton, et al., 1993	Moio, Dekimpe, et al., 1993	Moio, Dekimpe, et al., 1993
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-1	DB-1	DB-1	OV-1	OV-1
Column length (m)	30.	30.	60.	50.	50.
Carrier gas	He	He	He	H2	H2
Substrate
Column diameter (mm)	0.25	0.25	0.32	0.32	0.32
Phase thickness (μm)	0.25	0.25	1.2	0.52	0.52
T_start (C)	50.	50.	30.	30.	35.
T_end (C)	240.	240.	240.
Heat rate (K/min)	5.	5.	3.	1.	2.
Initial hold (min)	3.	3.	10.
Final hold (min)
I	748.	752.	756.	743.	746.
Reference	Shiota, 1993	Shiota, 1993	Ciccioli, Cecinato, et al., 1992	Guan, Zheng, et al., 1992	Guan, Zheng, et al., 1992
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	CP Sil 5 CB	DB-5	DB-5	DB-5	OV-101
Column length (m)	25.	60.	60.	60.	50.
Carrier gas	He	He		He	He
Substrate
Column diameter (mm)	0.32	0.32	0.25	0.25	0.32
Phase thickness (μm)	0.45	1.0	0.25		0.5
T_start (C)	0.	40.	40.	40.	50.
T_end (C)	320.	240.	250.	160.	250.
Heat rate (K/min)	3.	3.	2.	2.	4.
Initial hold (min)	5.		5.	5.
Final hold (min)	10.
I	746.	771.	774.	774.	752.
Reference	Hartgers, Damste, et al., 1992	Berdague, Denoyer, et al., 1991	Lee, Macku, et al., 1991	Macku and Shibamoto, 1991	Misharina, Golovnya, et al., 1991
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-1	DB-1	OV-101	HP-5	DB-1
Column length (m)	60.	60.	54.	50.	60.
Carrier gas	He	He	Helium	H2
Substrate
Column diameter (mm)	0.25	0.25	0.26	0.3	0.32
Phase thickness (μm)	0.25	0.25			0.25
T_start (C)	50.	50.	50.	80.	50.
T_end (C)	240.	240.	240.	250.	250.
Heat rate (K/min)	3.	3.	5.	16.	4.
Initial hold (min)			0.
Final hold (min)			0.
I	752.	756.	756.	764.	748.
Reference	Shiota, 1991	Shiota, 1991	Zenkevich and Ventura, 1991	Spadone, Takeoka, et al., 1990	Flath, Matsumoto, et al., 1989
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-1	DB-1	DB-1	OV-101	OV-101
Column length (m)	60.	60.	60.	50.	50.
Carrier gas				N2	N2
Substrate
Column diameter (mm)	0.32	0.32	0.32	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25
T_start (C)	50.	50.	50.	80.	80.
T_end (C)	250.	250.	250.	200.	200.
Heat rate (K/min)	4.	4.	4.	2.	2.
Initial hold (min)
Final hold (min)
I	748.	749.	753.	760.	765.
Reference	Flath, Matsumoto, et al., 1989	Flath, Matsumoto, et al., 1989	Flath, Matsumoto, et al., 1989	Sugisawa, Yang, et al., 1989	Sugisawa, Yang, et al., 1989
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	OV-1	DB-1	SE-30	OV-101	SE-30
Column length (m)	50.	50.	50.	50.	50.
Carrier gas	He		He	He
Substrate
Column diameter (mm)	0.2	0.32	0.25	0.31	0.5
Phase thickness (μm)	0.52
T_start (C)	35.	0.	20.	0.	40.
T_end (C)	150.	250.	260.	225.	170.
Heat rate (K/min)	1.1	3.	2.	3.	3.
Initial hold (min)	10.		4.	1.	3.
Final hold (min)			16.
I	748.7	752.	750.	748.	748.
Reference	Durand, Boscher, et al., 1987	Habu, Flath, et al., 1985	Hackett, Gibbon, et al., 1985	del Rosario, de Lumen, et al., 1984	Heydanek and McGorrin, 1981
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Packed	Capillary	Capillary
Active phase	SE-30	Apiezon L	OV-1	SF-96
Column length (m)	50.	2.	183.	111.
Carrier gas	He		N2	Nitrogen
Substrate		Chromosorb G-AW-DMCS
Column diameter (mm)	0.5		0.762	0.76
Phase thickness (μm)
T_start (C)	40.	25.	0.
T_end (C)	170.		230.	130.
Heat rate (K/min)	3.	10.	1.	3.
Initial hold (min)	3.			8.
Final hold (min)				40.
I	748.	734.	753.	761.
Reference	Heydanek and McGorrin, 1981, 2	Dahlmann, Köser, et al., 1979	Schreyen, Dirinck, et al., 1979	Donetzhuber, Johansson, et al., 1976
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

References

Go To: Top, Normal alkane RI, non-polar column, temperature ramp, Notes

Bramston-Cook, 2013
Bramston-Cook, R., Kovats indices for C2-C13 hydrocarbons and selected oxygenated/halocarbons with 100 % dimethylpolysiloxane columns, 2013, retrieved from http://lotusinstruments.com/monographs/List .... [all data]

Goeminne, Vandendriessche, et al., 2012
Goeminne, P.C.; Vandendriessche, T.; Van Eldere, J.; Nicolai, B.M.; Hertog, M.L.; Dupont, L.J., Detection of Pseudomonas aeruginosa in sputum headspace through volatile organic compound analysis, Respiratory Res., 2012, 13, 87, 1-9. [all data]

Kotowska, Zalikowski, et al., 2012
Kotowska, U.; Zalikowski, M.; Isidorov, V.A., HS-SPME/GC-MS analysis of volatile and semi-volatile organic compounds emitted from municipal sewage sludge, Environ. Monit. Asses., 2012, 184, 5, 2893-2907, https://doi.org/10.1007/s10661-011-2158-8 . [all data]

Supelco, 2012
Supelco, CatalogNo. 24160-U, Petrocol DH Columns. Catalog No. 24160-U, 2012, retrieved from http://www.sigmaaldrich.com/etc/medialib/docs/Supelco/Datasheet/1/w97949.Par.0001.File.tmp/w97949.pdf. [all data]

Czerny, Brueckner, et al., 2011
Czerny, M.; Brueckner, R.; Kirchoff, E.; Schmitt, R.; Buettner, A., The influence of molecular structure on odor qualities and odor detection thresholds of volatile alkylated phenols, Chem. Senses, 2011, 1-15, retrieved from http://chemie.oxfordjournals.org. [all data]

Leffingwell and Alford, 2011
Leffingwell, J.; Alford, E.D., Volatile constituents of the giant pufball mushroom (Calvatia gigantea), Leffingwell Rep., 2011, 4, 1-17. [all data]

Tsuge, Ohtan, et al., 2011
Tsuge, S.; Ohtan, H.; Watanabe, C., Pyrolysis - GC/MS Data Book of Synthetic Polymers, Elsevier, 2011, 420. [all data]

Harrison and Priest, 2009
Harrison, B.M.; Priest, F.G., Composition of peaks used in the preparation of malt for Scotch Whisky production - influence of geographical source and extraction depth, J. Agric. Food Chem., 2009, 57, 6, 2385-2391, https://doi.org/10.1021/jf803556y . [all data]

Kim and Chung, 2009
Kim, J.-S.; Chung, H.Y., GC-MS analysis of the volatile components in dried boxthorn (Lycium chimensis) Fruit, J. Korean Soc. Appl. Biol. Chem., 2009, 52, 5, 516-524, https://doi.org/10.3839/jksabc.2009.088 . [all data]

Sivadier, Ratel, et al., 2009
Sivadier, G.; Ratel, J.; Engel, E., Latency and persistence of diet volatile biomarkers in lamb fats, J. Agric. Food Chem., 2009, 57, 2, 645-652, https://doi.org/10.1021/jf802467q . [all data]

Frerot, Velluz, et al., 2008
Frerot, E.; Velluz, A.; Bagnoud, A.; Delort, E., Analysis of the volatile constituents of cooked petai beans (Parkia speciosa) using high-resolution GC/TOF-MS, Flav. Fragr. J., 2008, 23, 6, 434-440, https://doi.org/10.1002/ffj.1902 . [all data]

Mildner-Szkudlarz and Jelen, 2008
Mildner-Szkudlarz, S.; Jelen, H.H., The potential of different techniques for volatile compounds analysis coupled with PCA for the detection of the adulteration of olive oil with hazelnut oil, Food Chem., 2008, 110, 3, 751-761, https://doi.org/10.1016/j.foodchem.2008.02.053 . [all data]

Ghiasvand, Setkova, et al., 2007
Ghiasvand, A.R.; Setkova, L.; Pawliszyn, J., Determination of flavour profile in Iranian fragrant rice samples using cold-fibre SPME-GC-TOF-MS, Flavour Fragr. J., 2007, 22, 5, 377-391, https://doi.org/10.1002/ffj.1809 . [all data]

Vasta, Ratel, et al., 2007
Vasta, V.; Ratel, J.; Engel, E., Mass Spectrometry Analysis of Volatile Compounds in Raw Meat for the Authentication of the Feeding Background of Farm Animals, J. Agric. Food Chem., 2007, 55, 12, 4630-4639, https://doi.org/10.1021/jf063432n . [all data]

Berlioz, Cordella, et al., 2006
Berlioz, B.; Cordella, C.; Cavalli, J.-F.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Fernandez, X., Comparison of the amounts of volatile compounds in French protected designation of origin virgin olive oils, J. Agric. Food Chem., 2006, 54, 26, 10092-10101, https://doi.org/10.1021/jf061796+ . [all data]

Castel, Fernandez, et al., 2006
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Notes

Go To: Top, Normal alkane RI, non-polar column, temperature ramp, References

Symbols used in this document:

T_end Final temperature

T_start Initial temperature
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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